Molecule ID: mol5336
SMILES: NC(N)=NOCC[C@H](N)C(=O)O
InChI: InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.50 | IUPAC digitized pKa | 2 » 1 |
| 6.60 | IUPAC digitized pKa | 1 » 0 |
| 7.40 | AttenGpKa training set | 1 » 0 |
| 9.25 | IUPAC digitized pKa | 0 » -1 |
| 9.25 | QSARToolbox | 0 » -1 |
| 9.25 | AttenGpKa training set | 0 » -1 |
| 11.50 | AttenGpKa training set | -1 » -2 |